2-(2H-1,2,3-benzotriazol-2-yl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

• ChemBase编号: 551618
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)Cn1nc2c(n1)cccc2)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C23H24N6O/c1-23(2)12-20(17-14-24-29(21(17)13-23)16-8-4-3-5-9-16)25-22(30)15-28-26-18-10-6-7-11-19(18)27-28/h3-11,14,20H,12-13,15H2,1-2H3,(H,25,30)
• InChIKey: BINKEKODMARYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.56354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5314682
• LogD (pH = 7.4): 3.531543
• Log P: 3.5315444
• 摩尔折射率: 126.611 cm^3
• 极化性: 45.580975 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.17
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4